1-(cyclopropylmethyl)-5-(1H-1,2,4-triazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 428817
• Molecular Formular: C14H16N6O3
• Molecular Mass: 316.31524
• Monoisotopic Mass: 316.1283884
• SMILES: c12c(nn(c1CCN(C(=O)c1ncn[nH]1)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]ncn1)CC1CC1
• InChI: InChI=1S/C14H16N6O3/c21-13(12-15-7-16-17-12)19-4-3-10-9(6-19)11(14(22)23)18-20(10)5-8-1-2-8/h7-8H,1-6H2,(H,22,23)(H,15,16,17)
• InChIKey: PXLYGCYLILRVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-(1H-1,2,4-triazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-(2H-1,2,4-triazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(cyclopropylmethyl)-5-(1H-1,2,4-triazol-5-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1317983
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4508774
• LogD (pH = 7.4): -4.5932627
• Log P: -0.026020674
• Molar Refractivity: 92.9082 cm^3
• Polarizability: 29.377987 Å^3
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.35
• LOG S: -1.66
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 4